Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

Original languageEnglish (US)
Pages (from-to)299-304
Number of pages6
JournalChemical Physics Letters
Volume253
Issue number3-4
DOIs
StatePublished - May 3 1996

Fingerprint

Molecules
Water
Isomers
water
self consistent fields
molecules
isomers
Stabilization
monomers
stabilization
Monomers
Atoms
atoms
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{a6c48fae656647e8a8d30378428fa947,
title = "Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters",
abstract = "The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.",
author = "Arshad Khan",
year = "1996",
month = "5",
day = "3",
doi = "10.1016/0009-2614(96)00260-6",
language = "English (US)",
volume = "253",
pages = "299--304",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "3-4",

}

Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters. / Khan, Arshad.

In: Chemical Physics Letters, Vol. 253, No. 3-4, 03.05.1996, p. 299-304.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters

AU - Khan, Arshad

PY - 1996/5/3

Y1 - 1996/5/3

N2 - The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

AB - The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

UR - http://www.scopus.com/inward/record.url?scp=0030567430&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030567430&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(96)00260-6

DO - 10.1016/0009-2614(96)00260-6

M3 - Article

VL - 253

SP - 299

EP - 304

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3-4

ER -